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Diss Factsheets
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EC number: 270-931-7 | CAS number: 68510-93-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: accepted calculation method
- Remarks:
- The substance is not fully compliant with the applicability domain of the model because not all the fragments are available in the fragments' library and estimated coefficients are used. This is believed not to have a significant impact on the overall result.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Data source
Reference
- Title:
- EPI Suite Version 4.11
- Year:
- 2 012
- Bibliographic source:
- Kowwin Model version 1.68
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, ester with phenyl(2,3,4-trihydroxyphenyl)methanone
- EC Number:
- 270-931-7
- EC Name:
- 1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, ester with phenyl(2,3,4-trihydroxyphenyl)methanone
- Cas Number:
- 68510-93-0
- Molecular formula:
- all potential esters of C10HH5O3N2SCl and C13H10O4
- IUPAC Name:
- 3-benzoyl-2-hydroxy-6-({[5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalen-1-yl]sulfonyl}oxy)phenyl 5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate; 4-benzoyl-2,3-bis({[5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalen-1-yl]sulfonyl}oxy)phenyl 5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate; 4-benzoyl-2,3-dihydroxyphenyl 5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, ester with phenyl(2,3,4-trihydroxyphenyl)methanone
- Molecular formula: Example: C23 H14 N2 O7 S1
- Molecular weight: Example: 462.44 g/mol
- Name: 4-benzoyl-2,3-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate
- Smiles notation: c1ccccc1C(=O)c2ccc(c(O)c2O)OS(=O)(=O)c3cccc4C(=O)C(=N#N)C=Cc34
- Analytical purity: not applicable
- Molecular formula: Example: C23 H14 N2 O7 S1
- Molecular weight: Example: 462.44 g/mol
- Name: 3-benzoyl-2,6-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate
- Smiles notation: Oc3ccc(C(=O)c4ccccc4)c(O)c3OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2(=O)
- Analytical purity: not applicable
- Molecular formula: Example: C23 H14 N2 O7 S1
- Molecular weight: Example: 462.44 g/mol
- Name: 6-benzoyl-2,3-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate
- Smiles notation: Oc1ccc(C(=O)c4ccccc4)c(OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3(=O))c1O
- Analytical purity: not applicable
- Molecular formula: Example: C33 H18 N4 O10 S2
- Molecular weight: Example: 694.65 g/mol
- Name: 4-benzoyl-2,3-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate--3-benzoyl-6-hydroxy-1,2-phenylene bis[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate] (1/1)
- Smiles notation: Oc4ccc(C(=O)c5ccccc5)c(OS(=O)(=O)c6cccc3c6C=CC(=N#N)C3(=O))c4OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2(=O)
- Analytical purity: not applicable
- Molecular formula: Example: C43 H22 N6 O13 S3
- Molecular weight: Example: 926.87 g/mol
- Name: 4-benzoylbenzene-1,2,3-triyl tris[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate]
- Smiles notation: N#N=C1C=Cc5c(cccc5S(=O)(=O)Oc6ccc(C(=O)c7ccccc7)c(OS(=O)(=O)c8cccc4c8C=CC(=N#N)C4(=O))c6OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3(=O))C1(=O)
- Analytical purity: not applicable
- Molecular formula: Example: C33 H18 N4 O10 S2
- Molecular weight: Example: 694.65 g/mol
- Name: 4-benzoyl-2-hydroxy-1,3-phenylene bis[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate]
- Smiles notation: Oc4c(OS(=O)(=O)c6cccc3c6C=CC(=N#N)C3(=O))c(ccc4OS(=O)(=O)c5cccc2c5C=CC(=N#N)C2(=O))C(=O)c1ccccc1
- Analytical purity: not applicable
- Molecular formula: Example: C33 H18 N4 O10 S2
- Molecular weight: Example: 694.65 g/mol
- Name: 4-benzoyl-3-hydroxy-1,2-phenylene bis[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate]
- Smiles notation: Oc4c(OS(=O)(=O)c5cccc6c5C=CC(=N#N)C6(=O))c(OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3(=O))ccc4C(=O)c1ccccc1
- Analytical purity: not applicable
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 3.2
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Type:
- log Pow
- Partition coefficient:
- 2.4
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Type:
- log Pow
- Partition coefficient:
- 3.1
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Type:
- log Pow
- Partition coefficient:
- 3.85
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Type:
- log Pow
- Partition coefficient:
- 3.9
- Remarks on result:
- other: QSAR result, no information on temperature and pH available.
- Details on results:
- The substance is a UVCB, containing different monoesters, diesters and triesters resulting from the combination of phenyl(2,3,4-trihydroxyphenyl)methanone with 6-diazo-5,6-dihydro-5-oxo-1-naphthalene sulfonyl chloride (CAS 1143-72-2 and CAS 3770-97-6). Therefore, 7 different esters that are representative of the substance were used to perform the log Pow calculation in batch mode in EPISuite.
Any other information on results incl. tables
7 log Pow values are presented:
Results 1 to 3 are monoesters
Result 4 is a diester
Result 5 is a triester
Results 6 and 7 are diesters
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.